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APOLLO-ZINC04245535

 MMsINC code: MMs00057063
Type: Neutral
Formula: C13H11NO2
SMILES:   OC(=O)c1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H11NO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,14H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -3.50154  SlogP: 2.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.77163e-07  Sterimol/B1: 2.09772  Sterimol/B2: 2.10241  Sterimol/B3: 2.54736
  Sterimol/B4: 6.72272  Sterimol/L: 13.8371 
 
 Surface and Volume Properties
  Accessible surface: 420.776  Positive charged surface: 220.182  Negative charged surface: 189.523  Volume: 206.5
  Hydrophobic surface: 264.083  Hydrophilic surface: 156.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00057064
APOLLO-ZINC04245535